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{
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{
"id": "mp-770296",
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"structure_string": "La16 Zn12 O36\n1.0\n5.566091 0.000000 0.000000\n0.000000 5.790285 0.000000\n0.000000 0.000000 28.423171\nLa Zn O\n16 12 36\ndirect\n0.241261 0.020015 0.172267 La\n0.241261 0.020015 0.327733 La\n0.256334 0.483115 0.950507 La\n0.256334 0.483115 0.549493 La\n0.243666 0.983115 0.049493 La\n0.243666 0.983115 0.450507 La\n0.258739 0.520015 0.672267 La\n0.258739 0.520015 0.827733 La\n0.741261 0.479985 0.172267 La\n0.741261 0.479985 0.327733 La\n0.756334 0.016885 0.549493 La\n0.756334 0.016885 0.950507 La\n0.743666 0.516885 0.049493 La\n0.743666 0.516885 0.450507 La\n0.758739 0.979985 0.672267 La\n0.758739 0.979985 0.827733 La\n0.204420 0.557478 0.250000 Zn\n0.251990 0.000966 0.610179 Zn\n0.251990 0.000966 0.889821 Zn\n0.248010 0.500966 0.110179 Zn\n0.248010 0.500966 0.389821 Zn\n0.295580 0.057478 0.750000 Zn\n0.704420 0.942522 0.250000 Zn\n0.751990 0.499034 0.610179 Zn\n0.751990 0.499034 0.889821 Zn\n0.748010 0.999034 0.110179 Zn\n0.748010 0.999034 0.389821 Zn\n0.795580 0.442522 0.750000 Zn\n0.000213 0.249498 0.619995 O\n0.000213 0.249498 0.880005 O\n0.007453 0.744134 0.601361 O\n0.007453 0.744134 0.898639 O\n0.168029 0.387423 0.750000 O\n0.241040 0.079621 0.529117 O\n0.241040 0.079621 0.970883 O\n0.275613 0.415297 0.310560 O\n0.275613 0.415297 0.189440 O\n0.224387 0.915297 0.810560 O\n0.224387 0.915297 0.689440 O\n0.258960 0.579621 0.029117 O\n0.258960 0.579621 0.470883 O\n0.331971 0.887423 0.250000 O\n0.492547 0.244134 0.101361 O\n0.492547 0.244134 0.398639 O\n0.499787 0.749498 0.119995 O\n0.499787 0.749498 0.380005 O\n0.500213 0.250502 0.880005 O\n0.500213 0.250502 0.619995 O\n0.507453 0.755866 0.601361 O\n0.507453 0.755866 0.898639 O\n0.668029 0.112577 0.750000 O\n0.741040 0.420379 0.529117 O\n0.741040 0.420379 0.970883 O\n0.775613 0.084703 0.189440 O\n0.775613 0.084703 0.310560 O\n0.724387 0.584703 0.689440 O\n0.724387 0.584703 0.810560 O\n0.758960 0.920379 0.029117 O\n0.758960 0.920379 0.470883 O\n0.831971 0.612577 0.250000 O\n0.992547 0.255866 0.101361 O\n0.992547 0.255866 0.398639 O\n0.999787 0.750502 0.119995 O\n0.999787 0.750502 0.380005 O\n",
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],
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"volume": 916.057575643052,
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"formula_full": "La16 Zn12 O36",
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"updated_at": "2021-11-28T01:35:53.404000Z",
"spacegroup": 62
},
{
"id": "mp-1217915",
"created_at": "2022-09-04T14:42:38.230256Z",
"structure_string": "Ta2 S4\n1.0\n1.671973 -2.894956 0.000000\n1.671973 2.894956 0.000000\n0.000000 0.000000 23.614050\nTa S\n2 4\ndirect\n0.917834 0.082166 0.250000 Ta\n0.082166 0.917834 0.750000 Ta\n0.748798 0.251202 0.683854 S\n0.748798 0.251202 0.816146 S\n0.251202 0.748798 0.316146 S\n0.251202 0.748798 0.183854 S\n",
"nsites": 6,
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"elements": [
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],
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"density": 3.560504234656855,
"density_atomic": 0.02624699261119302,
"volume": 228.59761835880968,
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"formula_full": "Ta2 S4",
"formula_reduced": "TaS2",
"formula_anonymous": "AB2",
"energy": -48.54629425,
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"updated_at": "2021-11-28T01:35:51.931000Z",
"spacegroup": 63
},
{
"id": "mp-1209291",
"created_at": "2022-09-04T14:42:38.236584Z",
"structure_string": "Rb3 Yb1 V2 O8\n1.0\n-3.038255 -5.262412 0.000000\n-3.038255 5.262412 0.000000\n0.000000 0.000000 -7.935258\nRb Yb V O\n3 1 2 8\ndirect\n0.666667 0.333333 0.319037 Rb\n0.333333 0.666667 0.680963 Rb\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Yb\n0.666667 0.333333 0.756028 V\n0.333333 0.666667 0.243972 V\n0.666667 0.333333 0.972620 O\n0.333333 0.666667 0.027380 O\n0.823449 0.646897 0.678715 O\n0.176551 0.353103 0.321285 O\n0.823449 0.176551 0.678715 O\n0.176551 0.823449 0.321285 O\n0.353103 0.176551 0.678715 O\n0.646897 0.823449 0.321285 O\n",
"nsites": 14,
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"elements": [
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"V",
"O"
],
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"density": 4.314657097200786,
"density_atomic": 0.05517316789141695,
"volume": 253.74653178430088,
"volume_molar": 10.914980941191956,
"formula_full": "Rb3 Yb1 V2 O8",
"formula_reduced": "Rb3YbV2O8",
"formula_anonymous": "AB2C3D8",
"energy": -97.18552351,
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"updated_at": "2021-11-28T01:35:49.295000Z",
"spacegroup": 164
},
{
"id": "mp-1046803",
"created_at": "2022-09-04T14:42:38.240400Z",
"structure_string": "Sb8 O12\n1.0\n1.678256 -6.513448 0.000000\n1.678256 6.513448 0.000000\n0.000000 0.000000 16.646899\nSb O\n8 12\ndirect\n0.627327 0.372673 0.055169 Sb\n0.372673 0.627327 0.944831 Sb\n0.627327 0.372673 0.444831 Sb\n0.372673 0.627327 0.555169 Sb\n0.094582 0.905418 0.632587 Sb\n0.905418 0.094582 0.367413 Sb\n0.905418 0.094582 0.132587 Sb\n0.094582 0.905418 0.867413 Sb\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.496713 0.503287 0.862344 O\n0.503287 0.496713 0.137656 O\n0.503287 0.496713 0.362344 O\n0.496713 0.503287 0.637656 O\n0.821781 0.178219 0.884415 O\n0.178219 0.821781 0.115585 O\n0.178219 0.821781 0.384415 O\n0.821781 0.178219 0.615585 O\n0.106979 0.893021 0.750000 O\n0.893021 0.106979 0.250000 O\n",
"nsites": 20,
"nelements": 2,
"elements": [
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],
"chemical_system": "O-Sb",
"density": 5.320375236937018,
"density_atomic": 0.054953770611792734,
"volume": 363.94226960848664,
"volume_molar": 10.958557880480882,
"formula_full": "Sb8 O12",
"formula_reduced": "Sb2O3",
"formula_anonymous": "A2B3",
"energy": -122.23855473,
"energy_per_atom": -6.1119277365,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:51.535000Z",
"spacegroup": 63
},
{
"id": "mp-1235974",
"created_at": "2022-09-04T14:42:50.638197Z",
"structure_string": "Rb1 Li1 Cu2 H3 S2 O10\n1.0\n-4.609523 -3.216733 1.703007\n4.596171 -3.190794 -1.686723\n5.153922 -3.210664 5.986991\nRb Li Cu H S O\n1 1 2 3 2 10\ndirect\n0.465627 0.003177 0.532619 Rb\n0.133752 0.557193 0.310913 Li\n0.018954 0.484606 0.989098 Cu\n0.530754 0.989119 0.989729 Cu\n0.744015 0.535563 0.720853 H\n0.381389 0.447168 0.159261 H\n0.598569 0.526611 0.874091 H\n0.078501 0.175482 0.745729 S\n0.875745 0.819700 0.307536 S\n0.798933 0.022507 0.794788 O\n0.181882 0.405894 0.795455 O\n0.156261 0.945773 0.275886 O\n0.783536 0.570222 0.275675 O\n0.701652 0.441582 0.856133 O\n0.303876 0.581812 0.112439 O\n0.189245 0.958513 0.849460 O\n0.786546 0.044275 0.172821 O\n0.153746 0.298084 0.549810 O\n0.775664 0.733640 0.491704 O\n",
"nsites": 19,
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"elements": [
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"Cu",
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],
"chemical_system": "Cu-H-Li-O-Rb-S",
"density": 3.191734186100622,
"density_atomic": 0.08176458226447515,
"volume": 232.37445204016,
"volume_molar": 7.3652192590195416,
"formula_full": "Rb1 Li1 Cu2 H3 S2 O10",
"formula_reduced": "RbLiCu2H3(SO5)2",
"formula_anonymous": "ABC2D2E3F10",
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"updated_at": "2021-11-28T01:35:55.288000Z",
"spacegroup": 8
},
{
"id": "mp-1073852",
"created_at": "2022-09-04T14:42:50.649726Z",
"structure_string": "Mg6 Si6\n1.0\n5.244657 0.000000 0.000000\n0.870752 5.435518 0.000000\n0.367516 1.450664 7.579620\nMg Si\n6 6\ndirect\n0.056969 0.789670 0.884344 Mg\n0.766045 0.850983 0.533895 Mg\n0.526150 0.833064 0.184070 Mg\n0.943031 0.210330 0.115656 Mg\n0.233955 0.149017 0.466105 Mg\n0.473850 0.166936 0.815930 Mg\n0.583300 0.631055 0.865961 Si\n0.055438 0.653231 0.265675 Si\n0.292537 0.635946 0.551389 Si\n0.944562 0.346769 0.734325 Si\n0.416700 0.368945 0.134039 Si\n0.707463 0.364054 0.448611 Si\n",
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"elements": [
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],
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"density": 2.415724640298517,
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"volume": 216.07546783467072,
"volume_molar": 10.843640684026996,
"formula_full": "Mg6 Si6",
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"energy": -40.86256937,
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{
"id": "mp-1235564",
"created_at": "2022-09-04T14:42:38.674427Z",
"structure_string": "K1 Li1 Ni2 H3 Se2 O10\n1.0\n4.272508 3.155175 -1.866010\n4.320021 -3.326733 -2.053695\n0.137900 -0.226573 -8.088436\nK Li Ni H Se O\n1 1 2 3 2 10\ndirect\n0.581635 0.445872 0.485090 K\n0.031215 0.545627 0.630385 Li\n0.001957 0.493105 0.988661 Ni\n0.502042 0.008802 0.997638 Ni\n0.626448 0.717215 0.805740 H\n0.311090 0.306567 0.224087 H\n0.467415 0.478328 0.030219 H\n0.931718 0.920509 0.264178 Se\n0.100067 0.043215 0.738020 Se\n0.794983 0.801347 0.483454 O\n0.175245 0.240379 0.519973 O\n0.257365 0.821074 0.235548 O\n0.825262 0.241714 0.214023 O\n0.765683 0.169701 0.784064 O\n0.153683 0.719539 0.735323 O\n0.630070 0.663275 0.934940 O\n0.346956 0.348880 0.089835 O\n0.830192 0.808743 0.139684 O\n0.193308 0.216728 0.863471 O\n",
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"elements": [
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"volume": 223.30252763619004,
"volume_molar": 7.077680281520665,
"formula_full": "K1 Li1 Ni2 H3 Se2 O10",
"formula_reduced": "KLiNi2H3(SeO5)2",
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{
"id": "mp-777438",
"created_at": "2022-09-04T14:42:38.789036Z",
"structure_string": "Li8 Mn1 Fe7 B8 O24\n1.0\n-5.245274 0.000000 0.000000\n-0.049373 -9.056816 0.000000\n2.487730 4.415872 10.356945\nLi Mn Fe B O\n8 1 7 8 24\ndirect\n0.029792 0.039726 0.415649 Li\n0.294057 0.285527 0.915848 Li\n0.485198 0.506447 0.667096 Li\n0.269272 0.248506 0.168532 Li\n0.524174 0.537489 0.414040 Li\n0.795094 0.781860 0.915373 Li\n0.984316 0.006450 0.666074 Li\n0.765592 0.745915 0.164833 Li\n0.276420 0.939275 0.884595 Mn\n0.012435 0.356851 0.381206 Fe\n0.475729 0.156662 0.631475 Fe\n0.245391 0.567514 0.132513 Fe\n0.524140 0.852751 0.383148 Fe\n0.779870 0.431375 0.880238 Fe\n0.750392 0.068585 0.135160 Fe\n0.975278 0.655014 0.632122 Fe\n0.019017 0.685863 0.375642 B\n0.266317 0.602151 0.875305 B\n0.237604 0.897359 0.128936 B\n0.474788 0.813772 0.625064 B\n0.518841 0.183981 0.376593 B\n0.768862 0.105380 0.877191 B\n0.735208 0.397316 0.126858 B\n0.977234 0.313252 0.624717 B\n0.022811 0.109761 0.862570 O\n0.100659 0.710259 0.844229 O\n0.166997 0.493412 0.916928 O\n0.088445 0.170504 0.614596 O\n0.102650 0.424882 0.594606 O\n0.238476 0.841864 0.663402 O\n0.265128 0.660233 0.347377 O\n0.522010 0.602709 0.862994 O\n0.599563 0.212944 0.847036 O\n0.402566 0.080382 0.416640 O\n0.390892 0.312207 0.361758 O\n0.678978 0.994529 0.918925 O\n0.345067 0.015523 0.099522 O\n0.585964 0.669542 0.612837 O\n0.598982 0.926441 0.596393 O\n0.396054 0.792186 0.166131 O\n0.465977 0.380419 0.115484 O\n0.741488 0.343125 0.663159 O\n0.766988 0.158036 0.348296 O\n0.901082 0.580299 0.414592 O\n0.892158 0.814931 0.363224 O\n0.840425 0.515192 0.097172 O\n0.896930 0.293598 0.165211 O\n0.967889 0.881206 0.116313 O\n",
"nsites": 48,
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],
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"volume": 492.0116589654256,
"volume_molar": 6.172840553856061,
"formula_full": "Li8 Mn1 Fe7 B8 O24",
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"energy": -369.13207866,
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{
"id": "mp-625252",
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"structure_string": "Fe4 H4 O8\n1.0\n3.148566 0.000000 0.000000\n0.000000 4.915111 0.000000\n0.000000 0.000000 9.977765\nFe H O\n4 4 8\ndirect\n0.779103 0.470489 0.653661 Fe\n0.779103 0.029511 0.153661 Fe\n0.279103 0.529511 0.346339 Fe\n0.279103 0.970489 0.846339 Fe\n0.527729 0.122045 0.475314 H\n0.527729 0.377955 0.975314 H\n0.027729 0.877955 0.524686 H\n0.027729 0.622045 0.024686 H\n0.771063 0.728804 0.284146 O\n0.771063 0.771196 0.784146 O\n0.271063 0.271196 0.715854 O\n0.271063 0.228804 0.215854 O\n0.684359 0.293554 0.467257 O\n0.684359 0.206446 0.967257 O\n0.184359 0.706446 0.532743 O\n0.184359 0.793554 0.032743 O\n",
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],
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"formula_full": "Fe4 H4 O8",
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{
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